CID 483856

1-{[3-(2,4-dimethyl(1,3-thiazol-5-yl))-4-butyl(1,2,4-triazolin-5-ylthio)]methyl}-4-methoxybenzene

Structural Information

Molecular Formula
C19H26N4OS2
SMILES
CCCCN1C(NN=C1C2=C(N=C(S2)C)C)SCC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H26N4OS2/c1-5-6-11-23-18(17-13(2)20-14(3)26-17)21-22-19(23)25-12-15-7-9-16(24-4)10-8-15/h7-10,19,22H,5-6,11-12H2,1-4H3
InChIKey
DJRJSMFPNLLLPH-UHFFFAOYSA-N
Compound name
5-[4-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,5-dihydro-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.15482 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16210 189.4
[M+Na]+ 413.14404 199.7
[M-H]- 389.14754 193.9
[M+NH4]+ 408.18864 200.8
[M+K]+ 429.11798 192.4
[M+H-H2O]+ 373.15208 182.0
[M+HCOO]- 435.15302 197.8
[M+CH3COO]- 449.16867 198.7
[M+Na-2H]- 411.12949 182.3
[M]+ 390.15427 195.3
[M]- 390.15537 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.